Please see this slide-show which explains the geometry setup for transiesta. http://departments.icmab.es/leem/siesta/tlv14/slides12.pdf
2015-08-25 20:26 GMT+00:00 Jaret Qi <[email protected]>: > I could not understand how the scattering region has to have some parts of > the electrodes. If I'm using a pure ZGNRs one cell left/right for the > electrodes then how they could be extended to the scattering region? > > > Sent from Yahoo Mail for iPhone <https://yho.com/footer0> > > On Aug 25, 2015, 1:34:55 PM, Nick Papior wrote: > The reason is that you "attach" a truly bulk semi-infinite electrode to > your scattering region. > When you do this you want the difference between the actual bulk electrode > and the scattering region electrode to be minimized. > A minimization occurs when the scattering part (non-lead) is fully > screened. > > The number of layers is easily found by converging the number of layers > until the output remains unchanged. > > > 2015-08-25 19:21 GMT+00:00 azar ostovan <[email protected]>: > >> Dear transiesta users >> >> I know it is very common to add some part of the lead into scattering >> region, but how much is need? >> >> Is there any property I could follow to find the best size? >> >> Kind regards >> Azar >> > > > > -- > Kind regards Nick > > -- Kind regards Nick
